4-[[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[1-oxo-3-[4-(1-pyrrolidinylsulfonyl)phenyl]propyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[3-(4-pyrrolidinosulfonylphenyl)propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C26H33N4O3S+ MolecularWeight: 481.63022

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)N3CCC[NH+](CC3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)N3CCC[NH+](CC3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C26H32N4O3S/c27-20-23-4-6-24(7-5-23)21-28-14-3-15-29(19-18-28)26(31)13-10-22-8-11-25(12-9-22)34(32,33)30-16-1-2-17-30/h4-9,11-12H,1-3,10,13-19,21H2/p+1